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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38066
- Core Entity Id
- 61578
- Source Entity Count
- 1
- Preferred Name
- 1,2-hydronaphthoquinone
- Name En
- Pubchem Id
- 11305
- Smiles Canonical
- Oc1ccc2ccccc2c1O
- Molecular Formula
- C10H8O2
- Molecular Weight
- 160.1720
- Inchikey
- PCILLCXFKWDRMK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=CC=C2O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2510
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5800
- Polar Surface Area
- 40.4600
- Molecular Volume
- 122.4500
- Alogp
- 2.2540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-Hydronaphthoquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-Hydronaphthoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-hydronaphthoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-hydronaphthoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
茅膏菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO GAO CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lunate Peltate Sundew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,4-Dihydroxynaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dihydroxynaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-NAPHTHALENEDIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-NAPHTHALENEDIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Naphthohydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Naphthohydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Naphthoquinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Naphthoquinol
Role
alias
Source
HERB_v2
Preferred
No
Name
571-60-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
571-60-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C10H8O2
Role
alias
Source
HERB_v2
Preferred
No
Name
C10H8O2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydronaphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydronaphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthohydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthohydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Naphthohydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Naphthohydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-hydronaphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Hydronaphthoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
茅膏菜MAO GAO CAILunate Peltate Sundew1,4-Dihydroxynaphthalene1,4-NAPHTHALENEDIOL1,4-Naphthohydroquinone1,4-Naphthoquinol571-60-8C10H8O2HydronaphthoquinoneNaphthalene-1,4-diolNaphthohydroquinonealpha-Naphthohydroquinone1,4-hydronaphthoquinone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000865HBIN001461
Npass
NPC233827
Tcmid
97239724
Pub Chem
11305
Tcmbank
TCMBANKIN056113TCMBANKIN058370TCMBANKIN052766
Etcm Ingredient
1,2-Hydronaphthoquinone1,4-Hydronaphthoquinone
Itcmdb Generated
ITX-INGREDIENT-3ACA27640E1AITX-INGREDIENT-66856B91090CITX-INGREDIENT-322DDE9AD1E6ITX-INGREDIENT-3455F5BBB0D6
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.86047
Jy
2.9232
Bic
0.67832
Cic
0.72957
Phi
1.56967
Sic
0.79649
Log D
2.25
Sc 0
12
Sc 1
13
Sc 2
18
Alog P
2.254
Chi 0
8.55204
Chi 1
5.78769
Chi 2
5.12214
In Ch I
InChI=1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H
Mol Wt
160.172
Pmi X
37.7767
Energy
23.5
Sc 3 C
4
Sc 3 P
24
Smiles
c1([H])c([H])c(c(O[H])c(O[H])c([H])c2[H])c2c([H])c1[H]
Zagreb
62
Chi 3 C
0.7309
Chi 3 P
4.53358
Chi V 0
6.35852
Chi V 1
3.68524
Chi V 2
2.65443
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.5625
Mol Log P
2.251
Sc 3 Ch
0
Alog P Mr
45.896
Chi 3 Ch
0
Dipole X
-0.73335
Dipole Y
0.19556
Dipole Z
0.00012
Iac Mean
1.36096
In Ch Ikey
PCILLCXFKWDRMK-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
茅膏菜
Admet Bbb
-0.116
Chi V 3 C
0.27595
Chi V 3 P
1.87929
Es Sum D O
0
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
0
Hbd Count
2
Iac Total
27.2193
Jurs Rasa
0.70622
Jurs Rncg
0.34413
Jurs Rncs
16.519
Jurs Rpcg
0.48422
Jurs Rpcs
3.50861
Jurs Rpsa
0.29377
Jurs Sasa
301.985
Jurs Tasa
213.268
Jurs Tpsa
88.717
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
46.7509
Shadow Xz
26.0706
Shadow Yz
19.036
Shadow Nu
2.82533
Tcm Name2
MAO GAO CAI
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/3952.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.75897
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
18.575
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.27884
Kappa 2 Am
2.58778
Kappa 3 Am
1.10658
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.612
Es Sum Aa Nh
0
Es Sum Aaa C
1.602
Es Sum Aas C
-0.124
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-261.891
Jurs Dpsa 3
43.199
Jurs Fnsa 1
0.93361
Jurs Fnsa 2
-0.97165
Jurs Fnsa 3
-0.13765
Jurs Fpsa 1
0.06638
Jurs Fpsa 2
0.01497
Jurs Fpsa 3
0.0054
Jurs Pnsa 1
281.938
Jurs Pnsa 2
-293.423
Jurs Pnsa 3
-41.5681
Jurs Ppsa 1
20.0467
Jurs Ppsa 3
1.63083
Jurs Wnsa 1
85.1409
Jurs Wnsa 2
-88.6091
Jurs Wnsa 3
-12.5529
Jurs Wpsa 1
6.05378
Jurs Wpsa 3
0.49248
Num Pi Bonds
0
Tcm Name En
Lunate Peltate Sundew
Admet Psa 2 D
41.631
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
2.254
Admet Ext Ppb
-2.33369
Drug Likeness
0.58
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
1.95256
Shadow Xyfrac
0.67346
Shadow Xzfrac
0.79818
Shadow Yzfrac
0.77477
Strain Energy
25.16
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
160.052
Molecular Sasa
322.553
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.60636
Shadow Ylength
7.22625
Shadow Zlength
3.40007
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=CC=C2O)O
Molecular Savol
287.217
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.88674
Admet Solubility
-2.237
Canonical Smiles
C1=CC=C2C(=C1)C(=CC=C2O)O
Herb Alias Names
1,4-DihydroxynaphthaleneNaphthalene-1,4-diol571-60-81,4-NAPHTHALENEDIOL1,4-NaphthohydroquinoneHydronaphthoquinoneNaphthohydroquinone1,4-NaphthoquinolC10H8O2alpha-Naphthohydroquinone
Minimized Energy
-1.66
Molecular Weight
160.050
Molecular Volume
122.45
Molecular Weight
160.169
Num Macro Chains
0
Molecular Formula
C10H8O2
Molecular Formula
C10H8O2
Molecular Formula
C10H8O2
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.051
Admet Ext Hepatotoxic
1.75973
Admet Unknown Alog P98
0
Molecular Surface Area
156.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.271
Admet Ext Ppb Applicability#Md
10.4122
Fda Maximum Daily Dose (Fdamdd)
0.098
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5392
Admet Ext Ppb Applicability#Mdpvalue
0.772569
Molecular Fractional Polar Surface Area
0.257
Admet Ext Hepatotoxic Applicability#Md
9.81969
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007746
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.130525
Quantitative Estimate Of Drug Likeness（Qed）
0.580